methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid

C87H80N12O15 — CID 159682436

IUPACmethyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(O)c1.COC(=O)c1ccc(NC(=O)c2ccc(NCc3cccc(C)c3)nc2)c(O)c1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)oc2c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4o3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C22H21N3O4.C22H19N3O3.C21H17N3O3.C14H14N2O2.C8H9NO3/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21(27)25-18-8-6-16(11-19(18)26)22(28)29-2;1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(26)27-2)11-19(18)28-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(25)26)10-18(17)27-20;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-11,13,26H,12H2,1-2H3,(H,23,24)(H,25,27);3-11,13H,12H2,1-2H3,(H,23,24);2-10,12H,11H2,1H3,(H,22,23)(H,25,26);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4,10H,9H2,1H3
InChIKeyMVJHZAXMTYDURO-UHFFFAOYSA-N
MW1533.67 g/mol
LogP16.31
Rot. Bonds21

About methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid

methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 159682436) has the molecular formula C87H80N12O15 and a molecular weight of 1533.67 g/mol. Its IUPAC name is methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID159682436
Molecular FormulaC87H80N12O15
Molecular Weight1533.67 g/mol
Exact Mass1532.59
IUPAC Namemethyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(O)c1.COC(=O)c1ccc(NC(=O)c2ccc(NCc3cccc(C)c3)nc2)c(O)c1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)oc2c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4o3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C22H21N3O4.C22H19N3O3.C21H17N3O3.C14H14N2O2.C8H9NO3/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21(27)25-18-8-6-16(11-19(18)26)22(28)29-2;1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(26)27-2)11-19(18)28-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(25)26)10-18(17)27-20;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-11,13,26H,12H2,1-2H3,(H,23,24)(H,25,27);3-11,13H,12H2,1-2H3,(H,23,24);2-10,12H,11H2,1H3,(H,22,23)(H,25,26);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4,10H,9H2,1H3
InChIKeyMVJHZAXMTYDURO-UHFFFAOYSA-N
XLogP16.31
TPSA400.82 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001533.67
LogP ≤ 516.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid (CID 159682436) is methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid is COC(=O)c1ccc(N)c(O)c1.COC(=O)c1ccc(NC(=O)c2ccc(NCc3cccc(C)c3)nc2)c(O)c1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)oc2c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4o3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is MVJHZAXMTYDURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.C22H19N3O3.C21H17N3O3.C14H14N2O2.C8H9NO3/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21(27)25-18-8-6-16(11-19(18)26)22(28)29-2;1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(26)27-2)11-19(18)28-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(25)26)10-18(17)27-20;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5/h3-11,13,26H,12H2,1-2H3,(H,23,24)(H,25,27);3-11,13H,12H2,1-2H3,(H,23,24);2-10,12H,11H2,1H3,(H,22,23)(H,25,26);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4,10H,9H2,1H3.
What are the key properties of methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid?
methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 1533.67 g/mol, XLogP of 16.31, 21 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-hydroxybenzoate;methyl 3-hydroxy-4-[[6-[(3-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 159682436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).